About 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone
2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone (PubChem CID 144973281) has the molecular formula C30H31N5O4
and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone.
Molecular Properties
| Compound Name | 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone |
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| PubChem CID | 144973281 |
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| Molecular Formula | C30H31N5O4 |
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| Molecular Weight | 525.61 g/mol |
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| Exact Mass | 525.24 |
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| IUPAC Name | 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone |
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| SMILES | N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O.O=C(CO)N1CCCC1 |
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| InChI | InChI=1S/C24H20N4O2.C6H11NO2/c25-15-18-13-17(3-6-23(18)29)20-7-8-26-24-21(20)14-22(27-24)16-1-4-19(5-2-16)28-9-11-30-12-10-28;8-5-6(9)7-3-1-2-4-7/h1-8,13-14,29H,9-12H2,(H,26,27);8H,1-5H2 |
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| InChIKey | SODOUIJXLYJOJB-UHFFFAOYSA-N |
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| XLogP | 3.91 |
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| TPSA | 125.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.61 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone (CID 144973281) is 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O.O=C(CO)N1CCCC1.
What is the InChIKey of 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone?
The InChIKey is SODOUIJXLYJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C6H11NO2/c25-15-18-13-17(3-6-23(18)29)20-7-8-26-24-21(20)14-22(27-24)16-1-4-19(5-2-16)28-9-11-30-12-10-28;8-5-6(9)7-3-1-2-4-7/h1-8,13-14,29H,9-12H2,(H,26,27);8H,1-5H2.
What are the key properties of 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone?
2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone has a molecular weight of 525.61 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-hydroxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 144973281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).